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improper_fourier.txt
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.. index:: improper_style fourier
improper_style fourier command
==============================
improper_style fourier/omp command
==================================
Syntax
""""""
.. parsed-literal::
improper_style fourier
Examples
""""""""
.. parsed-literal::
improper_style fourier
improper_coeff 1 100.0 180.0
Description
"""""""""""
The *fourier* improper style uses the following potential:
.. image:: Eqs/improper_fourier.jpg
:align: center
where K is the force constant and omega is the angle between the IL
axis and the IJK plane:
.. image:: Eqs/umbrella.jpg
:align: center
If all parameter (see bellow) is not zero, the all the three possible angles will taken in account.
The following coefficients must be defined for each improper type via
the :doc:`improper_coeff <improper_coeff>` command as in the example
above, or in the data file or restart files read by the
:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
commands:
* K (energy)
* C0 (real)
* C1 (real)
* C2 (real)
* all (integer >= 0)
----------
Styles with a *cuda*, *gpu*, *intel*, *kk*, *omp*, or *opt* suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in :doc:`Section_accelerate <Section_accelerate>`
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
KOKKOS, USER-OMP and OPT packages, respectively. They are only
enabled if LAMMPS was built with those packages. See the :ref:`Making LAMMPS <start_3>` section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the :ref:`-suffix command-line switch <start_7>` when you invoke LAMMPS, or you can
use the :doc:`suffix <suffix>` command in your input script.
See :doc:`Section_accelerate <Section_accelerate>` of the manual for
more instructions on how to use the accelerated styles effectively.
----------
Restrictions
""""""""""""
This angle style can only be used if LAMMPS was built with the
USER_MISC package. See the :ref:`Making LAMMPS <start_3>`
section for more info on packages.
Related commands
""""""""""""""""
:doc:`improper_coeff <improper_coeff>`
**Default:** none
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Section_commands.html#comm
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